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OUTCAR_fc
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vasp.5.4.1 05Feb16 (build Dec 17 2016 21:21:23) complex
executed on IFC91_ompi date 2017.08.17 20:46:32
running on 24 total cores
distrk: each k-point on 24 cores, 1 groups
distr: one band on NCORES_PER_BAND= 1 cores, 24 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Li_sv 23Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NPAR=number of cores might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Li_sv 23Jan2001
VRHFIN =Li: 1s2s2p
LEXCH = PE
EATOM = 202.7858 eV, 14.9043 Ry
TITEL = PAW_PBE Li_sv 23Jan2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = .000 partial core radius
POMASS = 7.010; ZVAL = 3.000 mass and valenz
RCORE = 2.050 outmost cutoff radius
RWIGS = 2.050; RWIGS = 1.085 wigner-seitz radius (au A)
ENMAX = 271.649; ENMIN = 203.737 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 428.394
RMAX = 2.797 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.094 radius for radial grids
RDEPT = 1.550 core radius for aug-charge
QCUT = -4.468; QGAM = 8.937 optimization parameters
Description
l E TYP RCUT TYP RCUT
0 .000 23 1.550
0 .000 23 2.050
0 .000 23 1.550
0 .000 23 2.050
1 -.200 23 2.050
1 1.500 23 2.050
2 .000 7 1.550
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = .000 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = .820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = .000
RMAX = 2.264 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
QCUT = -5.520; QGAM = 11.041 optimization parameters
Description
l E TYP RCUT TYP RCUT
0 .000 23 1.200
0 -.700 23 1.200
1 .000 23 1.520
1 .600 23 1.520
2 .000 7 1.500
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'small supercell' and for smaller cells |
| it is recommended to use the reciprocal-space projection scheme! |
| The real space optimization is not efficient for small cells and it |
| is also less accurate ... |
| Therefore set LREAL=.FALSE. in the INCAR file |
| |
-----------------------------------------------------------------------------
Optimization of the real space projectors (new method)
maximal supplied QI-value = 18.33
optimisation between [QCUT,QGAM] = [ 11.55, 23.28] = [ 37.34,151.76] Ry
Optimized for a Real-space Cutoff 1.32 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 11.548 5.519 0.68E-05 0.20E-05 0.27E-07
0 9 11.548 24.272 0.42E-04 0.24E-04 0.63E-07
1 9 11.548 4.148 0.83E-04 0.77E-04 0.38E-06
1 9 11.548 11.842 0.23E-03 0.17E-03 0.54E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 11.64, 23.27] = [ 37.91,151.63] Ry
Optimized for a Real-space Cutoff 1.08 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 11.635 4.192 0.54E-04 0.80E-04 0.26E-07
0 7 11.635 8.473 0.70E-04 0.40E-03 0.21E-06
1 7 11.635 2.474 0.39E-04 0.14E-03 0.23E-07
1 7 11.635 3.912 0.25E-03 0.37E-03 0.22E-06
PAW_PBE Li_sv 23Jan2001 :
energy of atom 1 EATOM= -202.7858
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.0208 (will be added to EATOM!!)
POSCAR: Li2 O1
positions in direct lattice
velocities in cartesian coordinates
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
VTST: version 3.1, (03/28/14)
CHAIN: initializing optimizer
OPT: Using VASP Conjugate-Gradient optimizer
CHAIN: Read ICHAIN 0
POSCAR: Li2 O1
positions in direct lattice
velocities in cartesian coordinates
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.750 0.750 0.750- 3 1.99 3 1.99 3 1.99 3 1.99 2 2.30 2 2.30 2 2.30 2 2.30
2 2.30 2 2.30
2 0.250 0.250 0.250- 3 1.99 3 1.99 3 1.99 3 1.99 1 2.30 1 2.30 1 2.30 1 2.30
1 2.30 1 2.30
3 0.000 0.000 0.000- 1 1.99 1 1.99 2 1.99 2 1.99 1 1.99 2 1.99 2 1.99 1 1.99
LATTYP: Found a face centered cubic cell.
ALAT = 4.5972000000
Lattice vectors:
A1 = ( -2.2986000000, -2.2986000000, 0.0000000000)
A2 = ( -2.2986000000, 0.0000000000, -2.2986000000)
A3 = ( 0.0000000000, -2.2986000000, -2.2986000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry O_h .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry O_h .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The magnetic configuration has the point symmetry O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 48 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: pymatgen 4.7.6+ generated KPOINTS with g
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
4 -1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
5 1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
6 -1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
7 1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
10 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
11 1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000
12 -1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000
13 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
16 -1.000000 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
17 1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
18 -1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
19 1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
20 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
21 1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
22 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
23 1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000
24 -1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000
25 1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
26 -1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
27 1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
28 -1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
29 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
30 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
31 1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
32 -1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
33 1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000
34 -1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000
35 1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
36 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
37 1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
38 -1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
39 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
40 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
41 1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
42 -1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
43 1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
44 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
45 1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000
46 -1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000
47 1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000
48 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 20 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.142857 0.000000 0.000000 8.000000
0.285714 0.000000 0.000000 8.000000
0.428571 0.000000 0.000000 8.000000
0.142857 0.142857 0.000000 6.000000
0.285714 0.142857 0.000000 24.000000
0.428571 0.142857 0.000000 24.000000
-0.428571 0.142857 0.000000 24.000000
-0.285714 0.142857 0.000000 24.000000
-0.142857 0.142857 0.000000 12.000000
0.285714 0.285714 0.000000 6.000000
0.428571 0.285714 0.000000 24.000000
-0.428571 0.285714 0.000000 24.000000
-0.285714 0.285714 0.000000 12.000000
0.428571 0.428571 0.000000 6.000000
-0.428571 0.428571 0.000000 12.000000
0.428571 0.285714 0.142857 24.000000
-0.428571 0.285714 0.142857 48.000000
-0.428571 0.428571 0.142857 24.000000
-0.285714 0.428571 0.142857 24.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.031075 -0.031075 0.031075 8.000000
-0.062150 -0.062150 0.062150 8.000000
-0.093224 -0.093224 0.093224 8.000000
-0.062150 0.000000 0.000000 6.000000
-0.093224 -0.031075 0.031075 24.000000
-0.124299 -0.062150 0.062150 24.000000
0.062150 0.124299 -0.124299 24.000000
0.031075 0.093224 -0.093224 24.000000
-0.000000 0.062150 -0.062150 12.000000
-0.124299 0.000000 0.000000 6.000000
-0.155374 -0.031075 0.031075 24.000000
0.031075 0.155374 -0.155374 24.000000
0.000000 0.124299 -0.124299 12.000000
-0.186449 0.000000 0.000000 6.000000
0.000000 0.186449 -0.186449 12.000000
-0.124299 -0.062150 0.000000 24.000000
0.062150 0.124299 -0.186449 48.000000
0.031075 0.155374 -0.217524 24.000000
0.000000 0.124299 -0.186449 24.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 343 k-points in 1st BZ
the following 343 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.00291545 1 t-inv F
0.142857 0.000000 0.000000 0.00291545 2 t-inv F
0.285714 0.000000 0.000000 0.00291545 3 t-inv F
0.428571 0.000000 0.000000 0.00291545 4 t-inv F
0.142857 0.142857 0.000000 0.00291545 5 t-inv F
0.285714 0.142857 0.000000 0.00291545 6 t-inv F
0.428571 0.142857 0.000000 0.00291545 7 t-inv F
-0.428571 0.142857 0.000000 0.00291545 8 t-inv F
-0.285714 0.142857 0.000000 0.00291545 9 t-inv F
-0.142857 0.142857 0.000000 0.00291545 10 t-inv F
0.285714 0.285714 0.000000 0.00291545 11 t-inv F
0.428571 0.285714 0.000000 0.00291545 12 t-inv F
-0.428571 0.285714 0.000000 0.00291545 13 t-inv F
-0.285714 0.285714 0.000000 0.00291545 14 t-inv F
0.428571 0.428571 0.000000 0.00291545 15 t-inv F
-0.428571 0.428571 0.000000 0.00291545 16 t-inv F
0.428571 0.285714 0.142857 0.00291545 17 t-inv F
-0.428571 0.285714 0.142857 0.00291545 18 t-inv F
-0.428571 0.428571 0.142857 0.00291545 19 t-inv F
-0.285714 0.428571 0.142857 0.00291545 20 t-inv F
-0.142857 0.000000 0.000000 0.00291545 2 t-inv F
0.000000 0.142857 0.000000 0.00291545 2 t-inv F
0.000000 -0.142857 0.000000 0.00291545 2 t-inv F
0.000000 0.000000 0.142857 0.00291545 2 t-inv F
0.000000 0.000000 -0.142857 0.00291545 2 t-inv F
0.142857 0.142857 0.142857 0.00291545 2 t-inv F
-0.142857 -0.142857 -0.142857 0.00291545 2 t-inv F
-0.285714 0.000000 0.000000 0.00291545 3 t-inv F
0.000000 0.285714 0.000000 0.00291545 3 t-inv F
0.000000 -0.285714 0.000000 0.00291545 3 t-inv F
0.000000 0.000000 0.285714 0.00291545 3 t-inv F
0.000000 0.000000 -0.285714 0.00291545 3 t-inv F
0.285714 0.285714 0.285714 0.00291545 3 t-inv F
-0.285714 -0.285714 -0.285714 0.00291545 3 t-inv F
-0.428571 0.000000 0.000000 0.00291545 4 t-inv F
0.000000 0.428571 0.000000 0.00291545 4 t-inv F
0.000000 -0.428571 0.000000 0.00291545 4 t-inv F
0.000000 0.000000 0.428571 0.00291545 4 t-inv F
0.000000 0.000000 -0.428571 0.00291545 4 t-inv F
0.428571 0.428571 0.428571 0.00291545 4 t-inv F
-0.428571 -0.428571 -0.428571 0.00291545 4 t-inv F
-0.142857 -0.142857 0.000000 0.00291545 5 t-inv F
0.000000 0.142857 0.142857 0.00291545 5 t-inv F
0.000000 -0.142857 -0.142857 0.00291545 5 t-inv F
0.142857 0.000000 0.142857 0.00291545 5 t-inv F
-0.142857 0.000000 -0.142857 0.00291545 5 t-inv F
-0.285714 -0.142857 0.000000 0.00291545 6 t-inv F
0.000000 0.285714 0.142857 0.00291545 6 t-inv F
0.000000 -0.285714 -0.142857 0.00291545 6 t-inv F
0.142857 0.000000 0.285714 0.00291545 6 t-inv F
-0.142857 0.000000 -0.285714 0.00291545 6 t-inv F
0.142857 0.142857 -0.142857 0.00291545 6 t-inv F
-0.142857 -0.142857 0.142857 0.00291545 6 t-inv F
0.285714 0.142857 0.285714 0.00291545 6 t-inv F
-0.285714 -0.142857 -0.285714 0.00291545 6 t-inv F
0.142857 0.285714 0.000000 0.00291545 6 t-inv F
-0.142857 -0.285714 0.000000 0.00291545 6 t-inv F
0.142857 -0.142857 -0.142857 0.00291545 6 t-inv F
-0.142857 0.142857 0.142857 0.00291545 6 t-inv F
0.285714 0.285714 0.142857 0.00291545 6 t-inv F
-0.285714 -0.285714 -0.142857 0.00291545 6 t-inv F
0.000000 0.142857 0.285714 0.00291545 6 t-inv F
0.000000 -0.142857 -0.285714 0.00291545 6 t-inv F
-0.142857 0.142857 -0.142857 0.00291545 6 t-inv F
0.142857 -0.142857 0.142857 0.00291545 6 t-inv F
0.142857 0.285714 0.285714 0.00291545 6 t-inv F
-0.142857 -0.285714 -0.285714 0.00291545 6 t-inv F
0.285714 0.000000 0.142857 0.00291545 6 t-inv F
-0.285714 0.000000 -0.142857 0.00291545 6 t-inv F
-0.428571 -0.142857 0.000000 0.00291545 7 t-inv F
0.000000 0.428571 0.142857 0.00291545 7 t-inv F
0.000000 -0.428571 -0.142857 0.00291545 7 t-inv F
0.142857 0.000000 0.428571 0.00291545 7 t-inv F
-0.142857 0.000000 -0.428571 0.00291545 7 t-inv F
0.142857 0.142857 -0.285714 0.00291545 7 t-inv F
-0.142857 -0.142857 0.285714 0.00291545 7 t-inv F
0.428571 0.285714 0.428571 0.00291545 7 t-inv F
-0.428571 -0.285714 -0.428571 0.00291545 7 t-inv F
0.142857 0.428571 0.000000 0.00291545 7 t-inv F
-0.142857 -0.428571 0.000000 0.00291545 7 t-inv F
0.285714 -0.142857 -0.142857 0.00291545 7 t-inv F
-0.285714 0.142857 0.142857 0.00291545 7 t-inv F
0.428571 0.428571 0.285714 0.00291545 7 t-inv F
-0.428571 -0.428571 -0.285714 0.00291545 7 t-inv F
0.000000 0.142857 0.428571 0.00291545 7 t-inv F
0.000000 -0.142857 -0.428571 0.00291545 7 t-inv F
-0.142857 0.285714 -0.142857 0.00291545 7 t-inv F
0.142857 -0.285714 0.142857 0.00291545 7 t-inv F
0.285714 0.428571 0.428571 0.00291545 7 t-inv F
-0.285714 -0.428571 -0.428571 0.00291545 7 t-inv F
0.428571 0.000000 0.142857 0.00291545 7 t-inv F
-0.428571 0.000000 -0.142857 0.00291545 7 t-inv F
0.428571 -0.142857 0.000000 0.00291545 8 t-inv F
0.000000 -0.428571 0.142857 0.00291545 8 t-inv F
0.000000 0.428571 -0.142857 0.00291545 8 t-inv F
0.142857 0.000000 -0.428571 0.00291545 8 t-inv F
-0.142857 0.000000 0.428571 0.00291545 8 t-inv F
0.142857 0.142857 0.571429 0.00291545 8 t-inv F
-0.142857 -0.142857 -0.571429 0.00291545 8 t-inv F
-0.428571 -0.571429 -0.428571 0.00291545 8 t-inv F
0.428571 0.571429 0.428571 0.00291545 8 t-inv F
0.142857 -0.428571 0.000000 0.00291545 8 t-inv F
-0.142857 0.428571 0.000000 0.00291545 8 t-inv F
-0.571429 -0.142857 -0.142857 0.00291545 8 t-inv F
0.571429 0.142857 0.142857 0.00291545 8 t-inv F
-0.428571 -0.428571 -0.571429 0.00291545 8 t-inv F
0.428571 0.428571 0.571429 0.00291545 8 t-inv F
0.000000 0.142857 -0.428571 0.00291545 8 t-inv F
0.000000 -0.142857 0.428571 0.00291545 8 t-inv F
-0.142857 -0.571429 -0.142857 0.00291545 8 t-inv F
0.142857 0.571429 0.142857 0.00291545 8 t-inv F
-0.571429 -0.428571 -0.428571 0.00291545 8 t-inv F
0.571429 0.428571 0.428571 0.00291545 8 t-inv F
-0.428571 0.000000 0.142857 0.00291545 8 t-inv F
0.428571 0.000000 -0.142857 0.00291545 8 t-inv F
0.285714 -0.142857 0.000000 0.00291545 9 t-inv F
0.000000 -0.285714 0.142857 0.00291545 9 t-inv F
0.000000 0.285714 -0.142857 0.00291545 9 t-inv F
0.142857 0.000000 -0.285714 0.00291545 9 t-inv F
-0.142857 0.000000 0.285714 0.00291545 9 t-inv F
0.142857 0.142857 0.428571 0.00291545 9 t-inv F
-0.142857 -0.142857 -0.428571 0.00291545 9 t-inv F
-0.285714 -0.428571 -0.285714 0.00291545 9 t-inv F
0.285714 0.428571 0.285714 0.00291545 9 t-inv F
0.142857 -0.285714 0.000000 0.00291545 9 t-inv F
-0.142857 0.285714 0.000000 0.00291545 9 t-inv F
-0.428571 -0.142857 -0.142857 0.00291545 9 t-inv F
0.428571 0.142857 0.142857 0.00291545 9 t-inv F
-0.285714 -0.285714 -0.428571 0.00291545 9 t-inv F
0.285714 0.285714 0.428571 0.00291545 9 t-inv F
0.000000 0.142857 -0.285714 0.00291545 9 t-inv F
0.000000 -0.142857 0.285714 0.00291545 9 t-inv F
-0.142857 -0.428571 -0.142857 0.00291545 9 t-inv F
0.142857 0.428571 0.142857 0.00291545 9 t-inv F
-0.428571 -0.285714 -0.285714 0.00291545 9 t-inv F
0.428571 0.285714 0.285714 0.00291545 9 t-inv F
-0.285714 0.000000 0.142857 0.00291545 9 t-inv F
0.285714 0.000000 -0.142857 0.00291545 9 t-inv F
0.142857 -0.142857 0.000000 0.00291545 10 t-inv F
0.000000 -0.142857 0.142857 0.00291545 10 t-inv F
0.000000 0.142857 -0.142857 0.00291545 10 t-inv F
0.142857 0.000000 -0.142857 0.00291545 10 t-inv F
-0.142857 0.000000 0.142857 0.00291545 10 t-inv F
0.142857 0.142857 0.285714 0.00291545 10 t-inv F
-0.142857 -0.142857 -0.285714 0.00291545 10 t-inv F
-0.142857 -0.285714 -0.142857 0.00291545 10 t-inv F
0.142857 0.285714 0.142857 0.00291545 10 t-inv F
-0.285714 -0.142857 -0.142857 0.00291545 10 t-inv F
0.285714 0.142857 0.142857 0.00291545 10 t-inv F
-0.285714 -0.285714 0.000000 0.00291545 11 t-inv F
0.000000 0.285714 0.285714 0.00291545 11 t-inv F
0.000000 -0.285714 -0.285714 0.00291545 11 t-inv F
0.285714 0.000000 0.285714 0.00291545 11 t-inv F
-0.285714 0.000000 -0.285714 0.00291545 11 t-inv F
-0.428571 -0.285714 0.000000 0.00291545 12 t-inv F
0.000000 0.428571 0.285714 0.00291545 12 t-inv F
0.000000 -0.428571 -0.285714 0.00291545 12 t-inv F
0.285714 0.000000 0.428571 0.00291545 12 t-inv F
-0.285714 0.000000 -0.428571 0.00291545 12 t-inv F
0.285714 0.285714 -0.142857 0.00291545 12 t-inv F
-0.285714 -0.285714 0.142857 0.00291545 12 t-inv F
0.428571 0.142857 0.428571 0.00291545 12 t-inv F
-0.428571 -0.142857 -0.428571 0.00291545 12 t-inv F
0.285714 0.428571 0.000000 0.00291545 12 t-inv F
-0.285714 -0.428571 0.000000 0.00291545 12 t-inv F
0.142857 -0.285714 -0.285714 0.00291545 12 t-inv F
-0.142857 0.285714 0.285714 0.00291545 12 t-inv F
0.428571 0.428571 0.142857 0.00291545 12 t-inv F
-0.428571 -0.428571 -0.142857 0.00291545 12 t-inv F
0.000000 0.285714 0.428571 0.00291545 12 t-inv F
0.000000 -0.285714 -0.428571 0.00291545 12 t-inv F
-0.285714 0.142857 -0.285714 0.00291545 12 t-inv F
0.285714 -0.142857 0.285714 0.00291545 12 t-inv F
0.142857 0.428571 0.428571 0.00291545 12 t-inv F
-0.142857 -0.428571 -0.428571 0.00291545 12 t-inv F
0.428571 0.000000 0.285714 0.00291545 12 t-inv F
-0.428571 0.000000 -0.285714 0.00291545 12 t-inv F
0.428571 -0.285714 0.000000 0.00291545 13 t-inv F
0.000000 -0.428571 0.285714 0.00291545 13 t-inv F
0.000000 0.428571 -0.285714 0.00291545 13 t-inv F
0.285714 0.000000 -0.428571 0.00291545 13 t-inv F
-0.285714 0.000000 0.428571 0.00291545 13 t-inv F
0.285714 0.285714 0.714286 0.00291545 13 t-inv F
-0.285714 -0.285714 -0.714286 0.00291545 13 t-inv F
-0.428571 -0.714286 -0.428571 0.00291545 13 t-inv F
0.428571 0.714286 0.428571 0.00291545 13 t-inv F
0.285714 -0.428571 0.000000 0.00291545 13 t-inv F
-0.285714 0.428571 0.000000 0.00291545 13 t-inv F
-0.714286 -0.285714 -0.285714 0.00291545 13 t-inv F
0.714286 0.285714 0.285714 0.00291545 13 t-inv F
-0.428571 -0.428571 -0.714286 0.00291545 13 t-inv F
0.428571 0.428571 0.714286 0.00291545 13 t-inv F
0.000000 0.285714 -0.428571 0.00291545 13 t-inv F
0.000000 -0.285714 0.428571 0.00291545 13 t-inv F
-0.285714 -0.714286 -0.285714 0.00291545 13 t-inv F
0.285714 0.714286 0.285714 0.00291545 13 t-inv F
-0.714286 -0.428571 -0.428571 0.00291545 13 t-inv F
0.714286 0.428571 0.428571 0.00291545 13 t-inv F
-0.428571 0.000000 0.285714 0.00291545 13 t-inv F
0.428571 0.000000 -0.285714 0.00291545 13 t-inv F
0.285714 -0.285714 0.000000 0.00291545 14 t-inv F
0.000000 -0.285714 0.285714 0.00291545 14 t-inv F
0.000000 0.285714 -0.285714 0.00291545 14 t-inv F
0.285714 0.000000 -0.285714 0.00291545 14 t-inv F
-0.285714 0.000000 0.285714 0.00291545 14 t-inv F
0.285714 0.285714 0.571429 0.00291545 14 t-inv F
-0.285714 -0.285714 -0.571429 0.00291545 14 t-inv F
-0.285714 -0.571429 -0.285714 0.00291545 14 t-inv F
0.285714 0.571429 0.285714 0.00291545 14 t-inv F
-0.571429 -0.285714 -0.285714 0.00291545 14 t-inv F
0.571429 0.285714 0.285714 0.00291545 14 t-inv F
-0.428571 -0.428571 0.000000 0.00291545 15 t-inv F
0.000000 0.428571 0.428571 0.00291545 15 t-inv F
0.000000 -0.428571 -0.428571 0.00291545 15 t-inv F
0.428571 0.000000 0.428571 0.00291545 15 t-inv F
-0.428571 0.000000 -0.428571 0.00291545 15 t-inv F
0.428571 -0.428571 0.000000 0.00291545 16 t-inv F
0.000000 -0.428571 0.428571 0.00291545 16 t-inv F
0.000000 0.428571 -0.428571 0.00291545 16 t-inv F
0.428571 0.000000 -0.428571 0.00291545 16 t-inv F
-0.428571 0.000000 0.428571 0.00291545 16 t-inv F
0.428571 0.428571 0.857143 0.00291545 16 t-inv F
-0.428571 -0.428571 -0.857143 0.00291545 16 t-inv F
-0.428571 -0.857143 -0.428571 0.00291545 16 t-inv F
0.428571 0.857143 0.428571 0.00291545 16 t-inv F
-0.857143 -0.428571 -0.428571 0.00291545 16 t-inv F
0.857143 0.428571 0.428571 0.00291545 16 t-inv F
-0.428571 -0.285714 -0.142857 0.00291545 17 t-inv F
0.142857 0.428571 0.285714 0.00291545 17 t-inv F
-0.142857 -0.428571 -0.285714 0.00291545 17 t-inv F
0.285714 0.142857 0.428571 0.00291545 17 t-inv F
-0.285714 -0.142857 -0.428571 0.00291545 17 t-inv F
0.285714 0.142857 -0.142857 0.00291545 17 t-inv F
-0.285714 -0.142857 0.142857 0.00291545 17 t-inv F
0.428571 0.142857 0.285714 0.00291545 17 t-inv F
-0.428571 -0.142857 -0.285714 0.00291545 17 t-inv F
0.142857 -0.285714 -0.142857 0.00291545 17 t-inv F
-0.142857 0.285714 0.142857 0.00291545 17 t-inv F
0.142857 0.285714 -0.142857 0.00291545 17 t-inv F
-0.142857 -0.285714 0.142857 0.00291545 17 t-inv F
0.142857 -0.142857 -0.285714 0.00291545 17 t-inv F
-0.142857 0.142857 0.285714 0.00291545 17 t-inv F
0.285714 0.428571 0.142857 0.00291545 17 t-inv F
-0.285714 -0.428571 -0.142857 0.00291545 17 t-inv F
-0.142857 0.142857 -0.285714 0.00291545 17 t-inv F
0.142857 -0.142857 0.285714 0.00291545 17 t-inv F
-0.285714 0.142857 -0.142857 0.00291545 17 t-inv F
0.285714 -0.142857 0.142857 0.00291545 17 t-inv F
0.142857 0.285714 0.428571 0.00291545 17 t-inv F
-0.142857 -0.285714 -0.428571 0.00291545 17 t-inv F
0.428571 -0.285714 -0.142857 0.00291545 18 t-inv F
0.142857 -0.428571 0.285714 0.00291545 18 t-inv F
-0.142857 0.428571 -0.285714 0.00291545 18 t-inv F
0.285714 0.142857 -0.428571 0.00291545 18 t-inv F
-0.285714 -0.142857 0.428571 0.00291545 18 t-inv F
0.285714 0.142857 0.714286 0.00291545 18 t-inv F
-0.285714 -0.142857 -0.714286 0.00291545 18 t-inv F
-0.428571 -0.714286 -0.571429 0.00291545 18 t-inv F
0.428571 0.714286 0.571429 0.00291545 18 t-inv F
0.142857 0.571429 -0.142857 0.00291545 18 t-inv F
-0.142857 -0.571429 0.142857 0.00291545 18 t-inv F
0.142857 -0.571429 -0.142857 0.00291545 18 t-inv F
-0.142857 0.571429 0.142857 0.00291545 18 t-inv F
-0.714286 -0.142857 -0.285714 0.00291545 18 t-inv F
0.714286 0.142857 0.285714 0.00291545 18 t-inv F
0.571429 0.714286 0.428571 0.00291545 18 t-inv F
-0.571429 -0.714286 -0.428571 0.00291545 18 t-inv F
-0.571429 -0.428571 -0.714286 0.00291545 18 t-inv F
0.571429 0.428571 0.714286 0.00291545 18 t-inv F
-0.142857 0.142857 0.571429 0.00291545 18 t-inv F
0.142857 -0.142857 -0.571429 0.00291545 18 t-inv F
0.714286 0.285714 0.142857 0.00291545 18 t-inv F
-0.714286 -0.285714 -0.142857 0.00291545 18 t-inv F
-0.142857 0.142857 -0.571429 0.00291545 18 t-inv F
0.142857 -0.142857 0.571429 0.00291545 18 t-inv F
-0.285714 -0.714286 -0.142857 0.00291545 18 t-inv F
0.285714 0.714286 0.142857 0.00291545 18 t-inv F
0.428571 0.571429 0.714286 0.00291545 18 t-inv F
-0.428571 -0.571429 -0.714286 0.00291545 18 t-inv F
-0.714286 -0.571429 -0.428571 0.00291545 18 t-inv F
0.714286 0.571429 0.428571 0.00291545 18 t-inv F
0.571429 -0.142857 0.142857 0.00291545 18 t-inv F
-0.571429 0.142857 -0.142857 0.00291545 18 t-inv F
0.142857 0.714286 0.285714 0.00291545 18 t-inv F
-0.142857 -0.714286 -0.285714 0.00291545 18 t-inv F
-0.571429 -0.142857 0.142857 0.00291545 18 t-inv F
0.571429 0.142857 -0.142857 0.00291545 18 t-inv F
-0.142857 -0.285714 -0.714286 0.00291545 18 t-inv F
0.142857 0.285714 0.714286 0.00291545 18 t-inv F
0.714286 0.428571 0.571429 0.00291545 18 t-inv F
-0.714286 -0.428571 -0.571429 0.00291545 18 t-inv F
0.428571 -0.142857 -0.285714 0.00291545 18 t-inv F
-0.428571 0.142857 0.285714 0.00291545 18 t-inv F
-0.285714 0.428571 -0.142857 0.00291545 18 t-inv F
0.285714 -0.428571 0.142857 0.00291545 18 t-inv F
-0.142857 -0.285714 0.428571 0.00291545 18 t-inv F
0.142857 0.285714 -0.428571 0.00291545 18 t-inv F
0.428571 -0.428571 -0.142857 0.00291545 19 t-inv F
0.142857 -0.428571 0.428571 0.00291545 19 t-inv F
-0.142857 0.428571 -0.428571 0.00291545 19 t-inv F
0.428571 0.142857 -0.428571 0.00291545 19 t-inv F
-0.428571 -0.142857 0.428571 0.00291545 19 t-inv F
0.428571 0.285714 0.857143 0.00291545 19 t-inv F
-0.428571 -0.285714 -0.857143 0.00291545 19 t-inv F
-0.428571 -0.857143 -0.571429 0.00291545 19 t-inv F
0.428571 0.857143 0.571429 0.00291545 19 t-inv F
0.142857 0.571429 -0.285714 0.00291545 19 t-inv F
-0.142857 -0.571429 0.285714 0.00291545 19 t-inv F
0.285714 -0.571429 -0.142857 0.00291545 19 t-inv F
-0.285714 0.571429 0.142857 0.00291545 19 t-inv F
-0.857143 -0.285714 -0.428571 0.00291545 19 t-inv F
0.857143 0.285714 0.428571 0.00291545 19 t-inv F
-0.571429 -0.428571 -0.857143 0.00291545 19 t-inv F
0.571429 0.428571 0.857143 0.00291545 19 t-inv F
-0.285714 0.142857 0.571429 0.00291545 19 t-inv F
0.285714 -0.142857 -0.571429 0.00291545 19 t-inv F
-0.428571 -0.857143 -0.285714 0.00291545 19 t-inv F
0.428571 0.857143 0.285714 0.00291545 19 t-inv F
-0.857143 -0.571429 -0.428571 0.00291545 19 t-inv F
0.857143 0.571429 0.428571 0.00291545 19 t-inv F
0.285714 -0.428571 -0.142857 0.00291545 20 t-inv F
0.142857 -0.285714 0.428571 0.00291545 20 t-inv F
-0.142857 0.285714 -0.428571 0.00291545 20 t-inv F
0.428571 0.142857 -0.285714 0.00291545 20 t-inv F
-0.428571 -0.142857 0.285714 0.00291545 20 t-inv F
0.428571 0.285714 0.714286 0.00291545 20 t-inv F
-0.428571 -0.285714 -0.714286 0.00291545 20 t-inv F
-0.285714 -0.714286 -0.428571 0.00291545 20 t-inv F
0.285714 0.714286 0.428571 0.00291545 20 t-inv F
0.142857 0.428571 -0.285714 0.00291545 20 t-inv F
-0.142857 -0.428571 0.285714 0.00291545 20 t-inv F
-0.714286 -0.285714 -0.428571 0.00291545 20 t-inv F
0.714286 0.285714 0.428571 0.00291545 20 t-inv F
0.428571 0.714286 0.285714 0.00291545 20 t-inv F
-0.428571 -0.714286 -0.285714 0.00291545 20 t-inv F
-0.285714 0.142857 0.428571 0.00291545 20 t-inv F
0.285714 -0.142857 -0.428571 0.00291545 20 t-inv F
0.714286 0.428571 0.285714 0.00291545 20 t-inv F
-0.714286 -0.428571 -0.285714 0.00291545 20 t-inv F
0.285714 0.428571 0.714286 0.00291545 20 t-inv F
-0.285714 -0.428571 -0.714286 0.00291545 20 t-inv F
0.428571 -0.285714 0.142857 0.00291545 20 t-inv F
-0.428571 0.285714 -0.142857 0.00291545 20 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 20 k-points in BZ NKDIM = 343 number of bands NBANDS= 24
number of dos NEDOS = 301 number of ions NIONS = 3
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 13824
max r-space proj IRMAX = 5571 max aug-charges IRDMAX= 12602
dimension x,y,z NGX = 24 NGY = 24 NGZ = 24
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 48
support grid NGXF= 48 NGYF= 48 NGZF= 48
ions per type = 2 1
NGX,Y,Z is equivalent to a cutoff of 12.27, 12.27, 12.27 a.u.
NGXF,Y,Z is equivalent to a cutoff of 24.55, 24.55, 24.55 a.u.
I would recommend the setting:
dimension x,y,z NGX = 24 NGY = 24 NGZ = 24
SYSTEM = unknown system
POSCAR = Li2 O1
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 1 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 6.04 6.04 6.04*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 0 Vosko Wilk Nusair interpolation
ROPT = -0.00025 -0.00025
Ionic relaxation
EDIFFG = 0.1E-02 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 3 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.241E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 7.01 16.00
Ionic Valenz
ZVAL = 3.00 6.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 12.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 58 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.16E-05 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 8.10 54.64
Fermi-wavevector in a.u.,A,eV,Ry = 1.294181 2.445648 22.788475 1.674906
Thomas-Fermi vector in A = 2.425780
Write flags
LWAVE = F write WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 11 0 simple, 1 ext, 2 COOP (PROOUT)
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 0 Vosko Wilk Nusair interpolation
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=fast Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
NBANDSGWLOW= 1 first orbital included in HF term
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = 0.100 relaxation time in fs
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
preconditioned conjugated gradient
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 18
real space projection scheme for non local part
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 24.29
direct lattice vectors reciprocal lattice vectors
-2.298600000 -2.298600000 0.000000000 -0.217523710 -0.217523710 0.217523710
-2.298600000 0.000000000 -2.298600000 -0.217523710 0.217523710 -0.217523710
0.000000000 -2.298600000 -2.298600000 0.217523710 -0.217523710 -0.217523710
length of vectors
3.250711294 3.250711294 3.250711294 0.376762118 0.376762118 0.376762118
k-points in units of 2pi/SCALE and weight: pymatgen 4.7.6+ generated KPOINTS with g
0.00000000 0.00000000 0.00000000 0.003
-0.03107482 -0.03107482 0.03107482 0.023
-0.06214963 -0.06214963 0.06214963 0.023
-0.09322445 -0.09322445 0.09322445 0.023
-0.06214963 0.00000000 0.00000000 0.017
-0.09322445 -0.03107482 0.03107482 0.070
-0.12429926 -0.06214963 0.06214963 0.070
0.06214963 0.12429926 -0.12429926 0.070
0.03107482 0.09322445 -0.09322445 0.070
-0.00000000 0.06214963 -0.06214963 0.035
-0.12429926 0.00000000 0.00000000 0.017
-0.15537408 -0.03107482 0.03107482 0.070
0.03107482 0.15537408 -0.15537408 0.070
0.00000000 0.12429926 -0.12429926 0.035
-0.18644889 0.00000000 0.00000000 0.017
0.00000000 0.18644889 -0.18644889 0.035
-0.12429926 -0.06214963 0.00000000 0.070
0.06214963 0.12429926 -0.18644889 0.140
0.03107482 0.15537408 -0.21752371 0.070
0.00000000 0.12429926 -0.18644889 0.070
k-points in reciprocal lattice and weights: pymatgen 4.7.6+ generated KPOINTS with g
0.00000000 0.00000000 0.00000000 0.003
0.14285714 0.00000000 0.00000000 0.023
0.28571429 0.00000000 0.00000000 0.023
0.42857143 0.00000000 0.00000000 0.023
0.14285714 0.14285714 0.00000000 0.017
0.28571429 0.14285714 0.00000000 0.070
0.42857143 0.14285714 0.00000000 0.070
-0.42857143 0.14285714 0.00000000 0.070
-0.28571429 0.14285714 0.00000000 0.070
-0.14285714 0.14285714 0.00000000 0.035
0.28571429 0.28571429 0.00000000 0.017
0.42857143 0.28571429 0.00000000 0.070
-0.42857143 0.28571429 0.00000000 0.070
-0.28571429 0.28571429 0.00000000 0.035
0.42857143 0.42857143 0.00000000 0.017
-0.42857143 0.42857143 0.00000000 0.035
0.42857143 0.28571429 0.14285714 0.070
-0.42857143 0.28571429 0.14285714 0.140
-0.42857143 0.42857143 0.14285714 0.070
-0.28571429 0.42857143 0.14285714 0.070
position of ions in fractional coordinates (direct lattice)
0.75000000 0.75000000 0.75000000
0.25000000 0.25000000 0.25000000
0.00000000 0.00000000 0.00000000
position of ions in cartesian coordinates (Angst):
-3.44790000 -3.44790000 -3.44790000
-1.14930000 -1.14930000 -1.14930000
0.00000000 0.00000000 0.00000000